3-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione

• ChemBase编号: 727539
• 分子式: C12H13NO6
• 平均质量: 267.23472
• 单一同位素质量: 267.07428714
• SMILES: N1(C(=O)OC(C1=O)(C)C)Cc1cc(=O)c(co1)OC
• Canonical SMILES: COc1coc(cc1=O)CN1C(=O)OC(C1=O)(C)C
• InChI: InChI=1S/C12H13NO6/c1-12(2)10(15)13(11(16)19-12)5-7-4-8(14)9(17-3)6-18-7/h4,6H,5H2,1-3H3
• InChIKey: URTJIVGCGUMEBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione
• IUPAC传统名: 3-[(5-methoxy-4-oxopyran-2-yl)methyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione
• 别名: 3-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6350687
• LogD (pH = 7.4): 0.6350687
• Log P: 0.6350687
• 摩尔折射率: 64.9558 cm^3
• 极化性: 24.50485 Å^3
• 极化表面积: 82.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.37
• LOG S: -1.47
• 极化表面积: 86.05 Å^2
• 可自由旋转的化学键: 3